# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/1115eec9-8abc-4b69-b71e-65b4a4f62c06/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for CaPS3 / P2_1/c (14) / materials id 9789](https://mdr.nims.go.jp/datasets/ab8242e2-f738-4cdf-9c9b-0dbc70871f10) ## Fulltext elements: [P, S, Ca]cutoff: 8.0pair_type: gaussianfeature_type: gtinvmodel_type: 3max_p: 2max_l: 8gtinv_order: 3gtinv_maxl: [8, 8]gtinv_sym: [0, 0]gtinv_version: 1electrostatic: 0mass: [30.97, 32.07, 40.08]n_pair_params: 11pair_params:- [1.0, 0.0]- [1.0, 0.7777777777777778]- [1.0, 1.5555555555555556]- [1.0, 2.3333333333333335]- [1.0, 3.111111111111111]- [1.0, 3.888888888888889]- [1.0, 4.666666666666667]- [1.0, 5.444444444444445]- [1.0, 6.222222222222222]- [1.0, 7.0]- [0.0, 0.0]n_type_pairs: 6type_pairs:- atom_type_pair: [0, 0] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [2, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1, 2]n_coeffs: 38511coeffs: [1.766920983627994e-01, 2.316734364381660e-01, -8.051712882345092e+01, 9.029258940641185e+01, 5.476299915055493e+00, 4.759134077388743e+05, 8.659339471409388e+01, 6.100048958601418e+01, 1.414355834363021e+05, 2.521734432592580e+01, 9.838293523705701e+03, 3.903911057291886e+04, -2.985547163730999e+03, 0.000000000000000e+00, -4.611111469678420e+05, 0.000000000000000e+00, 0.000000000000000e+00, 1.338417189427213e+06, 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